𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A study of the nonempirical PRDDO scheme. II. Comparison of PRDDO and ab initio calculations for the case of the hydrides AHk

✍ Scribed by A. S. Zyubin; O. P. Charkin

Publisher
SP MAIK Nauka/Interperiodica
Year
1980
Tongue
English
Weight
486 KB
Volume
21
Category
Article
ISSN
0022-4766

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Comparison of ab initio, semiempirical,
Comparison of ab initio, semiempirical, and molecular mechanics calculations for the conformational analysis of ring systems
✍ David M. Ferguson; Ian R. Gould; William A. Glauser; Stefan Schroeder; Peter A. πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 821 KB

The potential energy surfaces of four cyclic alkanes have been examined using molecular mechanics, semiempirical, and ab initio methods to determine if they produce mutually consistent results and investigate the source of any errors between the methods. The C5 -CR cyclic alkanes were chosen since t